Molecular modeling; basic principles and applications

Molecular modeling; basic principles and applications
Hans-Dieter H?ltje, Wolfgang Sippl, Didier Rognan and Gerd Folkers
- 2003 | Pp240 | ?34.95 (HB) | ISBN3527305890
Reviewed by Carmene Domene

The second edition of this book, which is part of a series entitled Methods and principles in medicinal chemistry, is clearly intended as a guide for undergraduates entering the field of molecular modelling. It provides an excellent overview into the practical value of modelling techniques and presents the standard tools for generating such models in many research areas. The description and treatment of the methodological aspects behind this activity seems somehow superficial and leaves the reader unaware of the complex algorithms behind it. Nevertheless, it should be borne in mind that no prior knowledge of statistical mechanics, quantum chemistry, programming or even molecular biology is assumed. Thus, the approach aims deliberately to be introductory and is thus, fairly general.

This field has changed very rapidly as computers have become faster and faster and a lot has happened since the first edition was published, about a decade ago. Therefore, the contents of the book have been expanded with the addition of two chapters, which cover protein-based virtual screening and the scope and limits of molecular docking. As in the first edition, there are two chapters devoted to case studies for small and big molecule modelling, one of which is a new example. The book lacks of a glossary of terminology commonly used in the field, which would have been helpful. Also, somewhat surprisingly, very few illustrations are employed throughout. However, the book contains plenty of references to seminal papers, web databases and software packages.

Overall, this is a comprehensive book on the subject, it is timely and provides a solid basis for reference describing current activities. Hopefully, it could also be an inspiring guide if students remember that ’these methods could be used naively or intelligently, though the results are clearly distinguishable’.